(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone

C30H40N2O — CID 110075525

IUPAC(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
SMILESO=C(C1C2CCCCC21)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C30H40N2O/c33-30(29-26-17-9-10-18-27(26)29)32-21-13-4-2-1-3-12-20-31(22-24-14-6-5-7-15-24)28-19-11-8-16-25(28)23-32/h5-8,11,14-16,19,26-27,29H,1-4,9-10,12-13,17-18,20-23H2
InChIKeyCUTXMOXVSNXVJO-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.81
Rot. Bonds3

About (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone

(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone (PubChem CID 110075525) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone.

Molecular Properties

Compound Name(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
PubChem CID110075525
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
SMILESO=C(C1C2CCCCC21)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C30H40N2O/c33-30(29-26-17-9-10-18-27(26)29)32-21-13-4-2-1-3-12-20-31(22-24-14-6-5-7-15-24)28-19-11-8-16-25(28)23-32/h5-8,11,14-16,19,26-27,29H,1-4,9-10,12-13,17-18,20-23H2
InChIKeyCUTXMOXVSNXVJO-UHFFFAOYSA-N
XLogP6.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The IUPAC name of (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone (CID 110075525) is (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone.
What is the SMILES notation for (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The canonical SMILES for (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone is O=C(C1C2CCCCC21)N1CCCCCCCCN(Cc2ccccc2)c2ccccc2C1.
What is the InChIKey of (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The InChIKey is CUTXMOXVSNXVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c33-30(29-26-17-9-10-18-27(26)29)32-21-13-4-2-1-3-12-20-31(22-24-14-6-5-7-15-24)28-19-11-8-16-25(28)23-32/h5-8,11,14-16,19,26-27,29H,1-4,9-10,12-13,17-18,20-23H2.
What are the key properties of (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone has a molecular weight of 444.66 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-(7-bicyclo[4.1.0]heptanyl)methanone is sourced from PubChem (CID 110075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).